[molpro-user] a question out of curiosity

[Rajagopala Reddy seelam]

Dear Andy,
Thank you for your support.
Please find the CONFIG files for 2010.1.tar.gz (CONFIG-cluster) and 2010.1.28.tar.gz (CONFIG-desktop).



 
                                                                S.Rajagopala Reddy
                                                                                      Prof.Mahapatra lab
                                                                                      School of Chemistry
                                                                                  University of Hyderabad



________________________________
 From: Andy May <MayAJ1 at cardiff.ac.uk>
To: Rajagopala Reddy seelam <srgreddyseelam at yahoo.co.in> 
Cc: molpro <molpro-user at molpro.net> 
Sent: Wednesday, 31 July 2013 5:46 PM
Subject: Re: [molpro-user] a question out of curiosity
 


Did you use exactly the same tools (compilers etc.) to build the 
previous version and 2010.1.28 version?

Please send the CONFIG file from the 2010.1.28 build.

Best wishes,

Andy

On 31/07/13 12:55, Rajagopala Reddy seelam wrote:
> Sir,
> It appears from the output file the position of memory card will not
> cause any problem.
> The program restarted file 2 and read the orbitals from 2044.2. Then the
> job hung up.
> It seams the Molpro version from Molpro2010.1.28.tar.gz has some problem
> in doing mrci calculation of H2.
> Even a straight mrci calculation with the following input also hung
>
> ***, mrci calculation
> memory,100,m
> angstrom
> geometry={
> h
> h 1 1.0}
> {rhf;wf,2,1,0;}
> {mcscf;wf,2,1,0;}
> {mrci;wf,2,1,0;}
>
> The same job ran immediately with older version of Molpro from
> Molpro2010.1.tar.gz
> After installing the new version, I should have tested the program with
> the command make test.
> Now I testing the program. It hung up at the test job allyl_cipt2.test
>
> Thank you sir,
> S.Rajagopala Reddy
>
>                Prof.Mahapatra lab
>
>                 School of Chemistry
>
>             University of Hyderabad
>
> ------------------------------------------------------------------------
> *From:* "Peterson, Kirk" <kipeters at wsu.edu>
> *To:* Rajagopala Reddy seelam <srgreddyseelam at yahoo.co.in>
> *Cc:* molpro <molpro-user at molpro.net>
> *Sent:* Tuesday, 30 July 2013 7:20 PM
> *Subject:* Re: [molpro-user] a question out of curiosity
>
>
> I'm not sure if this is it or not, but the file directive should always
> appear after (!) the memory directive.  Is the same version of molpro
> being used in both cases?  At what point is the 2nd job hung?  Did it
> restart file 2?  Some more details are needed.
>
> regards,
>
> -Kirk
>
> On Jul 30, 2013, at 2:49 AM, Rajagopala Reddy seelam
> <srgreddyseelam at yahoo.co.in <mailto:srgreddyseelam at yahoo.co.in>> wrote:
>
>> Dear Molpro users and developers
>> To teach the usage of permanent files to my junior, I wrote the
>> following input files.
>>
>> ***,sample input for permanent files
>> file,2,h2-test.wfu
>> r=[0.7,0.8,0.9,1.0]angstrom
>> do i=1,4
>> hf_record(i)=2100.2+i
>> mc_record(i)=2040.2+i
>> geometry={angstrom
>> h
>> h 1 r(i)
>> }
>> if (i.eq.1)then
>> {hf;wf,2,1,0;orbital,hf_record(i);}
>> {multi;start,hf_record(i);wf,2,1,0;orbital,mc_record(i);}
>> else
>> {multi;start,mc_record(i-1);wf,2,1,0;orbital,mc_record(i);}
>> endif
>> enddo
>>
>> The successfully ran and terminated normally. Now using record no
>> 2044.2 of h2-test.wfu file,
>> I gave input for Mrci calculation.
>>
>> ***,demonstrating mrci calculation using wfu file
>> file,2,h2-test.wfu
>> memory,100,m
>> angstrom
>> geometry={
>> h
>> h 1 1.0}
>> !This bondlength 1.0 angstroms corresponds to i=4
>> !so the mcscf wavefunction will be read from 2040.2+i=2044.2
>> {mrci; wf,2,1,0;orbital,2044.2;}
>>
>> The job should be completed within minutes. Surprisingly, it is still
>> running after two days.
>> Can you please tell me, is there any error in the input file.
>>
>> S.Rajagopala Reddy
>>
>>                 Prof.Mahapatra lab
>>
>>                School of Chemistry
>>
>>            University of Hyderabad
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>
>
>
>
>
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